ethyl 1-(3-{[(1-hydroxycyclohexyl)methyl]carbamoyl}-6-[4-(methylsulfanyl)phenyl]pyridin-2-yl)piperidine-4-carboxylate

• ChemBase ID: 313913
• Molecular Formular: C28H37N3O4S
• Molecular Mass: 511.67608
• Monoisotopic Mass: 511.25047768
• SMILES: c1(c(C(=O)NCC2(O)CCCCC2)ccc(n1)c1ccc(SC)cc1)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1nc(ccc1C(=O)NCC1(O)CCCCC1)c1ccc(cc1)SC
• InChI: InChI=1S/C28H37N3O4S/c1-3-35-27(33)21-13-17-31(18-14-21)25-23(26(32)29-19-28(34)15-5-4-6-16-28)11-12-24(30-25)20-7-9-22(36-2)10-8-20/h7-12,21,34H,3-6,13-19H2,1-2H3,(H,29,32)
• InChIKey: CAHIMHFSCSSOHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(3-{[(1-hydroxycyclohexyl)methyl]carbamoyl}-6-[4-(methylsulfanyl)phenyl]pyridin-2-yl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(3-{[(1-hydroxycyclohexyl)methyl]carbamoyl}-6-[4-(methylsulfanyl)phenyl]pyridin-2-yl)piperidine-4-carboxylate
• Synonyms: ethyl 1-{3-({[(1-hydroxycyclohexyl)methyl]amino}carbonyl)-6-[4-(methylthio)phenyl]-2-pyridinyl}-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.046716
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.7507696
• LogD (pH = 7.4): 4.8017426
• Log P: 4.802434
• Molar Refractivity: 145.2371 cm^3
• Polarizability: 56.784878 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 5.91
• LOG S: -8.76
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 6